Structure Database (LMSD)

Common Name
Isostelliferasterol
Systematic Name
(25S)-24Z-ethylidene-26-methylcholest-5-en-3β-ol
Synonyms
LM ID
LMST01040160
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Jaspis (#1336932)
Demospongiae (#6042)
Minor and Trace Sterols in Marine Invertebrates. 8.1 Isolation, Structure Elucidation, and Partial Synthesis of Two Novel Sterols—Stelliferasterol and Isostelliferasterol,
J Am Chem Soc, 1978

String Representations

InChiKey (Click to copy)
WEVRZXUBWLYJFZ-CQECJXJGSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8-/t20-,21+,24-,25-,26+,27-,28-,29-,30+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC/C(=C/C)/[C@H](CC)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
14102028

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

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Created at
-
Updated at
30th Sep 2021